Merge pull request #99 from ICAMS/fix_automated_tm

explicitely change box size is mode melting temp is used
ICAMS · Nov 14, 2023 · 746eccc · 746eccc
2 parents 599b345 + 280f0fb
commit 746eccc
Showing 1 changed file with 3 additions and 0 deletions.
diff --git a/calphy/input.py b/calphy/input.py
@@ -300,6 +300,9 @@ def _validate_all(self) -> 'Input':
             else:
                 raise ValueError("Could not find structure, please provide lattice and lattice_constant explicitely")                
 
+            if self.repeat == [1,1,1]:
+                self.repeat = [5,5,5]
+
             structure = _make_crystal(self.lattice.lower(),
                 lattice_constant=self.lattice_constant,
                 repetitions=self.repeat,